REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3it7_1_B DATA FIRST_RESID 1 DATA SEQUENCE APPSNLMQLP WRQGYSWQPN GAHSNTGSGY PYSSFDASYD WPRWGSATYS DATA SEQUENCE VVAAHAGTVR VLSRcQVRVT HPSGWATNYY HMDQIQVSNG QQVSADTKLG DATA SEQUENCE VYAGNINTAL cEGGSSTGPH LHFSLLYNGA FVSLQGASFG PYRINVGTSN DATA SEQUENCE YDNDcRRYYF YNQSAGTTHc AFRPLYNPGL AL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.381 177.584 -0.338 0.000 1.274 1 A CA 0.000 51.952 52.037 -0.141 0.000 0.836 1 A CB 0.000 19.039 19.000 0.064 0.000 0.831 2 P HA 0.524 nan 4.420 nan 0.000 0.276 2 P C -2.757 174.168 177.300 -0.625 0.000 1.252 2 P CA -1.327 61.005 63.100 -1.280 0.000 0.802 2 P CB -0.664 29.907 31.700 -1.882 0.000 1.035 3 P HA -0.031 nan 4.420 nan 0.000 0.265 3 P C 0.844 177.953 177.300 -0.318 0.000 1.187 3 P CA 0.319 63.244 63.100 -0.292 0.000 0.766 3 P CB 0.143 31.712 31.700 -0.218 0.000 0.820 4 S N 1.173 116.736 115.700 -0.229 0.000 2.515 4 S HA -0.126 4.345 4.470 0.002 0.000 0.231 4 S C 1.061 175.549 174.600 -0.186 0.000 0.987 4 S CA 0.798 58.871 58.200 -0.212 0.000 0.936 4 S CB -0.799 62.314 63.200 -0.145 0.000 0.766 4 S HN 0.575 nan 8.310 nan 0.000 0.528 5 N N 0.584 119.184 118.700 -0.167 0.000 2.214 5 N HA 0.172 4.913 4.740 0.002 0.000 0.214 5 N C 0.951 176.381 175.510 -0.132 0.000 1.132 5 N CA -0.210 52.764 53.050 -0.127 0.000 0.856 5 N CB -0.069 38.365 38.487 -0.088 0.000 1.020 5 N HN 0.382 nan 8.380 nan 0.000 0.509 6 L N -0.224 120.877 121.223 -0.204 0.000 2.127 6 L HA 0.406 4.747 4.340 0.002 0.000 0.203 6 L C 0.434 177.232 176.870 -0.121 0.000 1.080 6 L CA 1.190 55.898 54.840 -0.220 0.000 0.768 6 L CB -0.020 41.799 42.059 -0.399 0.000 0.924 6 L HN 0.106 nan 8.230 nan 0.000 0.444 7 M N -0.323 119.189 119.600 -0.146 0.000 2.535 7 M HA 0.384 4.865 4.480 0.002 0.000 0.314 7 M C -0.738 175.588 176.300 0.043 0.000 1.153 7 M CA -0.552 54.747 55.300 -0.001 0.000 0.924 7 M CB 2.120 34.688 32.600 -0.053 0.000 1.710 7 M HN 0.139 nan 8.290 nan 0.000 0.451 8 Q N 1.404 121.280 119.800 0.127 0.000 2.418 8 Q HA 0.800 5.141 4.340 0.002 0.000 0.276 8 Q C -1.267 174.765 176.000 0.053 0.000 1.081 8 Q CA -1.040 54.795 55.803 0.053 0.000 0.864 8 Q CB 1.336 30.032 28.738 -0.070 0.000 1.384 8 Q HN 0.628 nan 8.270 nan 0.000 0.467 9 L N 1.636 122.701 121.223 -0.264 0.000 2.461 9 L HA 0.197 4.538 4.340 0.002 0.000 0.272 9 L C -1.622 174.701 176.870 -0.912 0.000 1.197 9 L CA -1.679 52.693 54.840 -0.780 0.000 0.836 9 L CB 0.369 41.570 42.059 -1.430 0.000 1.105 9 L HN 0.660 nan 8.230 nan 0.000 0.477 10 P HA 0.013 nan 4.420 nan 0.000 0.253 10 P C -1.192 175.869 177.300 -0.399 0.000 1.508 10 P CA 0.109 62.874 63.100 -0.559 0.000 0.883 10 P CB -0.446 30.827 31.700 -0.712 0.000 1.519 11 W N -1.206 119.718 121.300 -0.627 0.000 3.017 11 W HA 0.582 5.242 4.660 0.001 0.000 0.341 11 W C -0.279 175.954 176.519 -0.476 0.000 1.180 11 W CA -1.558 55.272 57.345 -0.860 0.000 1.097 11 W CB 0.360 28.645 29.460 -1.957 0.000 1.468 11 W HN -0.384 nan 8.180 nan 0.000 0.584 12 R N 1.981 122.420 120.500 -0.102 0.000 2.570 12 R HA 0.014 4.355 4.340 0.002 0.000 0.277 12 R C 0.192 176.529 176.300 0.061 0.000 1.039 12 R CA -0.127 55.968 56.100 -0.008 0.000 1.065 12 R CB 0.358 30.678 30.300 0.033 0.000 0.964 12 R HN 0.551 nan 8.270 nan 0.000 0.428 13 Q N 0.422 120.207 119.800 -0.027 0.000 2.315 13 Q HA 0.057 4.398 4.340 0.002 0.000 0.289 13 Q C 1.060 177.051 176.000 -0.016 0.000 1.044 13 Q CA 1.084 56.833 55.803 -0.090 0.000 0.920 13 Q CB 0.569 29.264 28.738 -0.072 0.000 1.214 13 Q HN 0.968 nan 8.270 nan 0.000 0.392 14 G N 1.340 109.985 108.800 -0.258 0.000 2.175 14 G HA2 -0.265 3.696 3.960 0.002 0.000 0.244 14 G HA3 -0.265 3.696 3.960 0.002 0.000 0.244 14 G C -0.633 174.025 174.900 -0.403 0.000 0.982 14 G CA -0.311 44.640 45.100 -0.247 0.000 0.641 14 G HN 0.549 nan 8.290 nan 0.000 0.527 15 Y N 0.437 120.689 120.300 -0.081 0.000 2.598 15 Y HA 0.710 5.261 4.550 0.002 0.000 0.340 15 Y C 0.402 176.414 175.900 0.187 0.000 1.038 15 Y CA -0.692 57.475 58.100 0.112 0.000 1.100 15 Y CB 2.337 40.876 38.460 0.131 0.000 1.281 15 Y HN 0.097 nan 8.280 nan 0.000 0.488 16 S N 1.247 117.183 115.700 0.393 0.000 2.552 16 S HA 0.427 4.898 4.470 0.002 0.000 0.314 16 S C -1.599 173.082 174.600 0.135 0.000 1.099 16 S CA -0.779 57.592 58.200 0.285 0.000 1.070 16 S CB 0.575 63.955 63.200 0.300 0.000 0.998 16 S HN 0.419 nan 8.310 nan 0.000 0.474 17 W N 1.621 122.427 121.300 -0.823 0.000 2.655 17 W HA 0.504 5.164 4.660 0.001 0.000 0.358 17 W C -0.042 176.149 176.519 -0.545 0.000 1.100 17 W CA -1.396 55.396 57.345 -0.921 0.000 1.195 17 W CB 0.481 28.924 29.460 -1.696 0.000 1.403 17 W HN 0.473 nan 8.180 nan 0.000 0.589 18 Q N 3.093 122.860 119.800 -0.056 0.000 2.340 18 Q HA 0.300 4.641 4.340 0.002 0.000 0.259 18 Q C -2.179 174.005 176.000 0.305 0.000 0.964 18 Q CA -1.699 54.196 55.803 0.154 0.000 0.900 18 Q CB 1.663 30.613 28.738 0.352 0.000 1.228 18 Q HN -0.085 nan 8.270 nan 0.000 0.449 19 P HA 0.086 nan 4.420 nan 0.000 0.286 19 P C -1.173 176.118 177.300 -0.015 0.000 1.261 19 P CA -0.512 62.759 63.100 0.286 0.000 0.821 19 P CB 1.064 32.855 31.700 0.150 0.000 1.013 20 N N 0.560 119.317 118.700 0.094 0.000 2.538 20 N HA 0.319 5.060 4.740 0.002 0.000 0.292 20 N C 0.252 175.684 175.510 -0.131 0.000 1.262 20 N CA -0.587 52.244 53.050 -0.366 0.000 0.976 20 N CB -0.528 37.826 38.487 -0.223 0.000 1.161 20 N HN 0.361 nan 8.380 nan 0.000 0.598 21 G N -1.452 107.151 108.800 -0.329 0.000 2.432 21 G HA2 0.437 4.398 3.960 0.002 0.000 0.239 21 G HA3 0.437 4.398 3.960 0.002 0.000 0.239 21 G C 0.099 174.664 174.900 -0.559 0.000 1.291 21 G CA 0.018 44.609 45.100 -0.850 0.000 0.863 21 G HN 0.818 nan 8.290 nan 0.000 0.560 22 A N 2.534 124.786 122.820 -0.946 0.000 2.483 22 A HA 0.562 4.883 4.320 0.002 0.000 0.238 22 A C 0.501 177.863 177.584 -0.369 0.000 1.070 22 A CA 0.154 51.990 52.037 -0.335 0.000 0.770 22 A CB 0.031 18.956 19.000 -0.125 0.000 1.008 22 A HN 1.234 nan 8.150 nan 0.000 0.497 23 H N -0.484 118.373 119.070 -0.355 0.000 2.981 23 H HA 0.599 5.156 4.556 0.001 0.000 0.327 23 H C -0.353 174.948 175.328 -0.044 0.000 1.342 23 H CA -0.225 55.547 56.048 -0.460 0.000 1.123 23 H CB 0.344 29.479 29.762 -1.046 0.000 1.851 23 H HN 0.818 nan 8.280 nan 0.000 0.531 24 S N -0.097 115.698 115.700 0.160 0.000 2.634 24 S HA -0.036 4.435 4.470 0.002 0.000 0.261 24 S C 1.029 175.710 174.600 0.134 0.000 1.271 24 S CA 0.216 58.488 58.200 0.120 0.000 0.985 24 S CB 1.095 64.378 63.200 0.138 0.000 0.968 24 S HN 0.723 nan 8.310 nan 0.000 0.568 25 N N 0.834 119.559 118.700 0.042 0.000 2.149 25 N HA -0.146 4.595 4.740 0.002 0.000 0.188 25 N C 1.807 177.361 175.510 0.073 0.000 1.019 25 N CA 2.297 55.383 53.050 0.060 0.000 0.857 25 N CB -0.789 37.406 38.487 -0.486 0.000 0.997 25 N HN 0.873 nan 8.380 nan 0.000 0.426 26 T N -4.705 109.870 114.554 0.036 0.000 3.054 26 T HA 0.248 4.599 4.350 0.002 0.000 0.259 26 T C 1.510 176.319 174.700 0.181 0.000 1.092 26 T CA 0.822 62.958 62.100 0.059 0.000 1.121 26 T CB -0.177 68.710 68.868 0.031 0.000 0.912 26 T HN 0.297 nan 8.240 nan 0.000 0.489 27 G N 1.093 110.040 108.800 0.246 0.000 2.176 27 G HA2 -0.284 3.677 3.960 0.002 0.000 0.253 27 G HA3 -0.284 3.677 3.960 0.002 0.000 0.253 27 G C 0.772 175.832 174.900 0.267 0.000 0.979 27 G CA 0.687 45.964 45.100 0.295 0.000 0.641 27 G HN 1.534 nan 8.290 nan 0.000 0.530 28 S N -1.368 114.450 115.700 0.196 0.000 2.993 28 S HA 0.645 5.116 4.470 0.002 0.000 0.257 28 S C 0.941 175.642 174.600 0.167 0.000 0.997 28 S CA 0.651 58.957 58.200 0.176 0.000 1.191 28 S CB 0.784 64.068 63.200 0.141 0.000 1.143 28 S HN 1.611 nan 8.310 nan 0.000 0.655 29 G N 0.480 109.389 108.800 0.181 0.000 3.211 29 G HA2 0.675 4.636 3.960 0.002 0.000 0.167 29 G HA3 0.675 4.636 3.960 0.002 0.000 0.167 29 G C -1.741 173.320 174.900 0.269 0.000 1.212 29 G CA -1.048 44.158 45.100 0.176 0.000 0.928 29 G HN 0.349 nan 8.290 nan 0.000 0.607 30 Y N 0.459 120.772 120.300 0.022 0.000 2.558 30 Y HA 0.542 5.093 4.550 0.001 0.000 0.333 30 Y C -2.158 173.699 175.900 -0.072 0.000 1.125 30 Y CA -1.360 56.682 58.100 -0.095 0.000 1.039 30 Y CB 2.011 40.378 38.460 -0.155 0.000 1.331 30 Y HN 0.574 nan 8.280 nan 0.000 0.456 31 P HA 0.226 nan 4.420 nan 0.000 0.277 31 P C -1.589 175.282 177.300 -0.714 0.000 1.271 31 P CA -0.283 61.910 63.100 -1.512 0.000 0.795 31 P CB 0.925 32.100 31.700 -0.874 0.000 1.101 32 Y N 0.194 120.177 120.300 -0.527 0.000 2.632 32 Y HA 0.143 4.694 4.550 0.002 0.000 0.336 32 Y C 1.746 177.542 175.900 -0.173 0.000 1.237 32 Y CA -0.602 57.345 58.100 -0.254 0.000 1.595 32 Y CB -0.634 37.725 38.460 -0.167 0.000 1.508 32 Y HN 0.297 nan 8.280 nan 0.000 0.480 33 S N -1.252 114.443 115.700 -0.009 0.000 2.548 33 S HA 0.219 4.690 4.470 0.002 0.000 0.215 33 S C 0.471 175.034 174.600 -0.061 0.000 0.976 33 S CA -0.188 58.019 58.200 0.011 0.000 0.908 33 S CB 0.178 63.452 63.200 0.123 0.000 0.781 33 S HN 0.252 nan 8.310 nan 0.000 0.519 34 S N 1.211 116.803 115.700 -0.180 0.000 2.570 34 S HA 0.796 5.267 4.470 0.002 0.000 0.286 34 S C -0.903 173.480 174.600 -0.362 0.000 1.099 34 S CA -0.921 57.032 58.200 -0.411 0.000 0.913 34 S CB 1.471 64.277 63.200 -0.657 0.000 1.085 34 S HN 0.537 nan 8.310 nan 0.000 0.480 35 F N -0.822 118.998 119.950 -0.217 0.000 2.613 35 F HA 0.776 5.304 4.527 0.001 0.000 0.314 35 F C -1.114 174.871 175.800 0.309 0.000 1.075 35 F CA -1.022 57.010 58.000 0.052 0.000 0.945 35 F CB 0.956 40.111 39.000 0.258 0.000 1.310 35 F HN 0.271 nan 8.300 nan 0.000 0.467 36 D N 1.422 122.243 120.400 0.702 0.000 2.229 36 D HA 0.673 5.314 4.640 0.002 0.000 0.249 36 D C -0.831 175.862 176.300 0.656 0.000 1.027 36 D CA -0.165 54.218 54.000 0.638 0.000 0.923 36 D CB 1.942 43.164 40.800 0.703 0.000 1.174 36 D HN 0.955 nan 8.370 nan 0.000 0.443 37 A N 0.437 123.480 122.820 0.373 0.000 2.549 37 A HA 0.658 4.979 4.320 0.002 0.000 0.297 37 A C -0.929 176.388 177.584 -0.445 0.000 1.061 37 A CA -0.614 51.565 52.037 0.235 0.000 0.690 37 A CB 2.011 21.331 19.000 0.534 0.000 1.287 37 A HN 0.341 nan 8.150 nan 0.000 0.402 38 S N -0.252 114.979 115.700 -0.782 0.000 2.537 38 S HA 0.459 4.930 4.470 0.002 0.000 0.270 38 S C 0.099 174.122 174.600 -0.962 0.000 1.142 38 S CA -0.339 57.034 58.200 -1.378 0.000 0.870 38 S CB 0.927 62.963 63.200 -1.940 0.000 1.112 38 S HN 1.277 nan 8.310 nan 0.000 0.466 39 Y N 3.225 122.840 120.300 -1.141 0.000 2.145 39 Y HA -0.046 4.505 4.550 0.001 0.000 0.286 39 Y C 1.437 177.145 175.900 -0.321 0.000 1.145 39 Y CA 2.940 60.554 58.100 -0.810 0.000 1.148 39 Y CB 0.202 38.151 38.460 -0.853 0.000 0.981 39 Y HN 0.815 nan 8.280 nan 0.000 0.507 40 D N -5.209 115.010 120.400 -0.301 0.000 2.497 40 D HA -0.052 4.589 4.640 0.002 0.000 0.256 40 D C -0.390 175.947 176.300 0.062 0.000 1.273 40 D CA -0.299 53.601 54.000 -0.167 0.000 0.812 40 D CB -1.387 39.366 40.800 -0.079 0.000 1.190 40 D HN 0.337 nan 8.370 nan 0.000 0.524 41 W N 1.993 123.224 121.300 -0.115 0.000 6.544 41 W HA -0.159 4.501 4.660 0.001 0.000 0.423 41 W C -1.967 174.483 176.519 -0.116 0.000 1.688 41 W CA -0.143 57.135 57.345 -0.112 0.000 1.082 41 W CB -1.939 27.462 29.460 -0.099 0.000 2.917 41 W HN 0.150 nan 8.180 nan 0.000 1.481 42 P HA 0.397 nan 4.420 nan 0.000 0.306 42 P C 0.169 177.408 177.300 -0.102 0.000 1.309 42 P CA -0.407 62.685 63.100 -0.013 0.000 0.759 42 P CB 0.803 32.506 31.700 0.004 0.000 1.314 43 R N -1.265 119.182 120.500 -0.088 0.000 2.577 43 R HA 0.208 4.549 4.340 0.002 0.000 0.269 43 R C -0.096 176.128 176.300 -0.126 0.000 1.084 43 R CA -0.302 55.718 56.100 -0.135 0.000 1.163 43 R CB 0.123 30.411 30.300 -0.019 0.000 1.100 43 R HN 0.475 nan 8.270 nan 0.000 0.547 44 W N -0.070 121.240 121.300 0.016 0.000 2.293 44 W HA 0.073 4.734 4.660 0.001 0.000 0.342 44 W C 1.446 177.957 176.519 -0.013 0.000 1.274 44 W CA 1.282 58.624 57.345 -0.005 0.000 1.290 44 W CB 0.209 29.663 29.460 -0.011 0.000 1.176 44 W HN 0.908 nan 8.180 nan 0.000 0.570 45 G N 0.928 109.869 108.800 0.235 0.000 2.175 45 G HA2 -0.269 3.692 3.960 0.002 0.000 0.244 45 G HA3 -0.269 3.692 3.960 0.002 0.000 0.244 45 G C 0.109 175.033 174.900 0.041 0.000 0.982 45 G CA -0.025 45.138 45.100 0.106 0.000 0.641 45 G HN 0.474 nan 8.290 nan 0.000 0.527 46 S N 0.073 115.788 115.700 0.025 0.000 2.713 46 S HA 0.785 5.256 4.470 0.002 0.000 0.283 46 S C 0.813 175.360 174.600 -0.088 0.000 1.161 46 S CA 0.048 58.238 58.200 -0.018 0.000 0.999 46 S CB 1.587 64.784 63.200 -0.004 0.000 1.039 46 S HN 1.631 nan 8.310 nan 0.000 0.548 47 A N 1.802 124.546 122.820 -0.128 0.000 2.540 47 A HA 0.466 4.787 4.320 0.002 0.000 0.239 47 A C 0.703 178.004 177.584 -0.472 0.000 1.061 47 A CA 0.040 51.889 52.037 -0.313 0.000 0.758 47 A CB -0.551 18.259 19.000 -0.318 0.000 0.991 47 A HN 0.839 nan 8.150 nan 0.000 0.502 48 T N -0.519 113.593 114.554 -0.736 0.000 2.907 48 T HA 0.780 5.131 4.350 0.002 0.000 0.290 48 T C -0.707 173.260 174.700 -1.222 0.000 1.066 48 T CA -0.574 60.929 62.100 -0.996 0.000 1.012 48 T CB 0.998 69.274 68.868 -0.987 0.000 1.184 48 T HN 0.507 nan 8.240 nan 0.000 0.522 49 Y N -0.769 119.027 120.300 -0.839 0.000 2.634 49 Y HA 0.603 5.154 4.550 0.001 0.000 0.340 49 Y C 0.457 176.376 175.900 0.032 0.000 1.058 49 Y CA -1.244 56.685 58.100 -0.286 0.000 1.081 49 Y CB 1.897 40.291 38.460 -0.109 0.000 1.295 49 Y HN 0.683 nan 8.280 nan 0.000 0.487 50 S N 1.232 117.147 115.700 0.358 0.000 2.465 50 S HA 0.276 4.747 4.470 0.002 0.000 0.280 50 S C -0.456 174.362 174.600 0.364 0.000 1.232 50 S CA -0.556 57.792 58.200 0.246 0.000 1.066 50 S CB -0.068 63.184 63.200 0.087 0.000 0.929 50 S HN 0.324 nan 8.310 nan 0.000 0.494 51 V N 5.305 125.412 119.914 0.322 0.000 2.498 51 V HA 0.424 4.545 4.120 0.002 0.000 0.279 51 V C 0.371 176.479 176.094 0.023 0.000 1.048 51 V CA -0.485 61.966 62.300 0.252 0.000 0.967 51 V CB 0.993 33.015 31.823 0.331 0.000 0.988 51 V HN 0.706 nan 8.190 nan 0.000 0.473 52 V N 2.265 122.143 119.914 -0.061 0.000 2.960 52 V HA 0.959 5.080 4.120 0.002 0.000 0.315 52 V C 0.273 176.269 176.094 -0.163 0.000 1.087 52 V CA -1.096 61.129 62.300 -0.125 0.000 0.982 52 V CB 1.693 33.447 31.823 -0.114 0.000 1.039 52 V HN 1.077 nan 8.190 nan 0.000 0.437 53 A N 2.235 124.943 122.820 -0.187 0.000 2.548 53 A HA 0.570 4.891 4.320 0.002 0.000 0.247 53 A C 1.478 179.048 177.584 -0.023 0.000 1.067 53 A CA 0.413 52.362 52.037 -0.146 0.000 0.757 53 A CB 0.188 19.095 19.000 -0.156 0.000 0.996 53 A HN 2.133 nan 8.150 nan 0.000 0.504 54 A N 2.511 125.418 122.820 0.144 0.000 2.066 54 A HA 0.334 4.655 4.320 0.002 0.000 0.218 54 A C 0.785 178.495 177.584 0.210 0.000 1.157 54 A CA 1.785 53.950 52.037 0.214 0.000 0.670 54 A CB -0.530 18.805 19.000 0.558 0.000 0.804 54 A HN 1.395 nan 8.150 nan 0.000 0.453 55 H N -5.041 114.137 119.070 0.180 0.000 2.948 55 H HA 0.703 5.260 4.556 0.001 0.000 0.315 55 H C -0.399 175.024 175.328 0.158 0.000 1.360 55 H CA -0.671 55.457 56.048 0.133 0.000 1.125 55 H CB 0.514 30.343 29.762 0.113 0.000 1.844 55 H HN 0.163 nan 8.280 nan 0.000 0.529 56 A N 0.260 123.286 122.820 0.344 0.000 2.425 56 A HA 0.664 4.985 4.320 0.002 0.000 0.242 56 A C 0.836 178.647 177.584 0.378 0.000 1.077 56 A CA 0.759 52.960 52.037 0.273 0.000 0.781 56 A CB -0.635 18.510 19.000 0.241 0.000 1.020 56 A HN 1.635 nan 8.150 nan 0.000 0.494 57 G N -0.559 108.346 108.800 0.174 0.000 2.343 57 G HA2 0.442 4.403 3.960 0.002 0.000 0.289 57 G HA3 0.442 4.403 3.960 0.002 0.000 0.289 57 G C -0.745 174.198 174.900 0.072 0.000 1.295 57 G CA -0.173 45.015 45.100 0.147 0.000 0.869 57 G HN 0.895 nan 8.290 nan 0.000 0.522 58 T N 0.523 115.118 114.554 0.068 0.000 2.806 58 T HA 0.533 4.884 4.350 0.002 0.000 0.290 58 T C 0.405 175.134 174.700 0.050 0.000 0.966 58 T CA -0.242 61.883 62.100 0.041 0.000 1.060 58 T CB 1.568 70.453 68.868 0.028 0.000 0.927 58 T HN 0.589 nan 8.240 nan 0.000 0.485 59 V N 4.942 124.874 119.914 0.030 0.000 2.583 59 V HA 0.342 4.463 4.120 0.002 0.000 0.287 59 V C 0.522 176.639 176.094 0.038 0.000 1.051 59 V CA -0.268 62.050 62.300 0.030 0.000 1.010 59 V CB 0.806 32.633 31.823 0.007 0.000 0.988 59 V HN 0.701 nan 8.190 nan 0.000 0.478 60 R N 3.143 123.676 120.500 0.054 0.000 2.480 60 R HA 0.562 4.903 4.340 0.002 0.000 0.306 60 R C -1.334 175.005 176.300 0.065 0.000 0.958 60 R CA -0.683 55.449 56.100 0.053 0.000 0.861 60 R CB 2.123 32.457 30.300 0.057 0.000 1.171 60 R HN 0.519 nan 8.270 nan 0.000 0.445 61 V N 5.994 125.941 119.914 0.054 0.000 2.353 61 V HA 0.097 4.218 4.120 0.002 0.000 0.264 61 V C 1.312 177.449 176.094 0.072 0.000 1.049 61 V CA -0.073 62.264 62.300 0.063 0.000 0.896 61 V CB 0.873 32.723 31.823 0.045 0.000 1.025 61 V HN 0.781 nan 8.190 nan 0.000 0.475 62 L N 3.466 124.747 121.223 0.096 0.000 2.270 62 L HA 0.127 4.468 4.340 0.002 0.000 0.210 62 L C 1.029 177.955 176.870 0.094 0.000 1.104 62 L CA 0.826 55.722 54.840 0.094 0.000 0.804 62 L CB -0.007 42.119 42.059 0.112 0.000 0.937 62 L HN 0.874 nan 8.230 nan 0.000 0.450 63 S N -1.650 114.113 115.700 0.106 0.000 2.669 63 S HA 0.165 4.636 4.470 0.002 0.000 0.266 63 S C 0.366 175.021 174.600 0.093 0.000 1.149 63 S CA -0.782 57.476 58.200 0.097 0.000 0.842 63 S CB 0.960 64.232 63.200 0.120 0.000 1.160 63 S HN 0.206 nan 8.310 nan 0.000 0.487 64 R N -0.653 119.892 120.500 0.075 0.000 2.328 64 R HA 0.039 4.380 4.340 0.002 0.000 0.207 64 R C 1.406 177.747 176.300 0.068 0.000 1.056 64 R CA 1.403 57.538 56.100 0.058 0.000 1.016 64 R CB -1.162 29.161 30.300 0.038 0.000 0.872 64 R HN 0.918 nan 8.270 nan 0.000 0.471 65 c N -1.775 116.886 118.600 0.101 0.000 3.386 65 c HA 0.401 4.972 4.570 0.002 0.000 0.279 65 c C 0.018 174.213 174.090 0.176 0.000 1.508 65 c CA -0.806 55.575 56.329 0.088 0.000 1.801 65 c CB -0.454 42.067 42.510 0.018 0.000 2.798 65 c HN 0.516 nan 8.230 nan 0.000 0.605 66 Q N 1.078 121.016 119.800 0.230 0.000 2.268 66 Q HA 0.681 5.022 4.340 0.002 0.000 0.266 66 Q C -1.946 174.192 176.000 0.231 0.000 1.006 66 Q CA -0.163 55.829 55.803 0.315 0.000 0.824 66 Q CB 2.506 31.479 28.738 0.391 0.000 1.306 66 Q HN 0.329 nan 8.270 nan 0.000 0.424 67 V N 3.261 123.336 119.914 0.269 0.000 2.735 67 V HA 0.658 4.779 4.120 0.002 0.000 0.310 67 V C -0.669 175.619 176.094 0.324 0.000 1.061 67 V CA -0.818 61.613 62.300 0.218 0.000 0.913 67 V CB 2.077 33.959 31.823 0.100 0.000 1.005 67 V HN 0.755 nan 8.190 nan 0.000 0.428 68 R N 2.061 122.698 120.500 0.228 0.000 2.599 68 R HA 0.817 5.158 4.340 0.002 0.000 0.295 68 R C -1.902 174.522 176.300 0.206 0.000 0.963 68 R CA -0.428 55.815 56.100 0.238 0.000 0.883 68 R CB 2.133 32.511 30.300 0.131 0.000 1.171 68 R HN 0.539 nan 8.270 nan 0.000 0.450 69 V N 3.288 123.367 119.914 0.276 0.000 2.409 69 V HA 0.388 4.509 4.120 0.002 0.000 0.291 69 V C -0.595 175.683 176.094 0.307 0.000 1.020 69 V CA -0.618 61.804 62.300 0.202 0.000 0.848 69 V CB 1.886 33.755 31.823 0.077 0.000 0.990 69 V HN 0.827 nan 8.190 nan 0.000 0.430 70 T N 4.474 119.176 114.554 0.248 0.000 2.772 70 T HA 0.356 4.707 4.350 0.002 0.000 0.288 70 T C -0.331 174.533 174.700 0.274 0.000 0.994 70 T CA -0.256 61.991 62.100 0.244 0.000 0.951 70 T CB 0.405 69.335 68.868 0.104 0.000 0.933 70 T HN 0.692 nan 8.240 nan 0.000 0.447 71 H N 4.255 123.463 119.070 0.230 0.000 2.629 71 H HA 0.159 4.715 4.556 0.001 0.000 0.357 71 H C -1.822 173.560 175.328 0.091 0.000 1.121 71 H CA -1.896 54.252 56.048 0.166 0.000 1.406 71 H CB 1.685 31.504 29.762 0.095 0.000 1.456 71 H HN 0.277 nan 8.280 nan 0.000 0.579 72 P HA -0.148 nan 4.420 nan 0.000 0.222 72 P C 1.411 178.735 177.300 0.040 0.000 1.147 72 P CA 1.498 64.526 63.100 -0.121 0.000 0.790 72 P CB 0.095 31.674 31.700 -0.202 0.000 0.780 73 S N -1.770 114.103 115.700 0.288 0.000 2.474 73 S HA 0.051 4.522 4.470 0.002 0.000 0.235 73 S C 1.831 176.519 174.600 0.146 0.000 0.997 73 S CA 1.119 59.508 58.200 0.315 0.000 0.949 73 S CB -1.276 62.235 63.200 0.519 0.000 0.766 73 S HN 0.306 nan 8.310 nan 0.000 0.517 74 G N -0.435 108.396 108.800 0.052 0.000 2.232 74 G HA2 -0.240 3.721 3.960 0.002 0.000 0.226 74 G HA3 -0.240 3.721 3.960 0.002 0.000 0.226 74 G C -0.113 174.636 174.900 -0.252 0.000 0.996 74 G CA -0.276 44.674 45.100 -0.251 0.000 0.626 74 G HN 0.507 nan 8.290 nan 0.000 0.509 75 W N 1.562 122.921 121.300 0.099 0.000 2.181 75 W HA 0.572 5.233 4.660 0.002 0.000 0.335 75 W C 0.532 177.022 176.519 -0.048 0.000 1.310 75 W CA 0.770 58.145 57.345 0.049 0.000 1.226 75 W CB 0.961 30.369 29.460 -0.087 0.000 1.155 75 W HN 0.737 nan 8.180 nan 0.000 0.565 76 A N 1.558 124.516 122.820 0.230 0.000 2.609 76 A HA 0.844 5.165 4.320 0.002 0.000 0.291 76 A C -0.715 176.992 177.584 0.204 0.000 1.096 76 A CA -0.790 51.379 52.037 0.221 0.000 0.684 76 A CB 1.344 20.397 19.000 0.089 0.000 1.282 76 A HN 0.471 nan 8.150 nan 0.000 0.412 77 T N -0.886 113.841 114.554 0.288 0.000 2.893 77 T HA 0.697 5.048 4.350 0.002 0.000 0.291 77 T C -0.686 173.890 174.700 -0.206 0.000 1.028 77 T CA -0.723 61.335 62.100 -0.070 0.000 0.995 77 T CB 1.604 70.502 68.868 0.049 0.000 1.051 77 T HN 0.690 nan 8.240 nan 0.000 0.470 78 N N 0.112 118.494 118.700 -0.530 0.000 2.319 78 N HA 0.619 5.360 4.740 0.002 0.000 0.305 78 N C -2.048 173.224 175.510 -0.397 0.000 1.103 78 N CA -0.759 52.138 53.050 -0.255 0.000 0.815 78 N CB 1.240 39.638 38.487 -0.148 0.000 1.288 78 N HN 0.694 nan 8.380 nan 0.000 0.493 79 Y N 1.757 122.175 120.300 0.196 0.000 2.322 79 Y HA 0.356 4.907 4.550 0.002 0.000 0.324 79 Y C -1.182 174.907 175.900 0.316 0.000 1.027 79 Y CA -0.772 57.491 58.100 0.272 0.000 1.179 79 Y CB 0.744 39.353 38.460 0.248 0.000 1.136 79 Y HN 0.458 nan 8.280 nan 0.000 0.449 80 Y N 2.477 122.931 120.300 0.256 0.000 2.549 80 Y HA 0.506 5.058 4.550 0.003 0.000 0.339 80 Y C 0.218 176.125 175.900 0.011 0.000 1.053 80 Y CA -1.318 56.830 58.100 0.080 0.000 1.105 80 Y CB 0.948 39.383 38.460 -0.041 0.000 1.258 80 Y HN 0.708 nan 8.280 nan 0.000 0.478 81 H N 2.058 120.787 119.070 -0.569 0.000 2.941 81 H HA -0.152 4.405 4.556 0.001 0.000 0.279 81 H C -0.364 174.927 175.328 -0.061 0.000 1.247 81 H CA 0.725 56.550 56.048 -0.371 0.000 1.129 81 H CB -1.649 27.944 29.762 -0.281 0.000 1.313 81 H HN 0.450 nan 8.280 nan 0.000 0.384 82 M N 0.510 120.156 119.600 0.078 0.000 2.163 82 M HA 0.402 4.883 4.480 0.002 0.000 0.305 82 M C 0.832 177.175 176.300 0.071 0.000 1.166 82 M CA 0.409 55.784 55.300 0.126 0.000 1.132 82 M CB 1.041 33.725 32.600 0.141 0.000 1.413 82 M HN 0.232 nan 8.290 nan 0.000 0.478 83 D N -0.812 119.621 120.400 0.055 0.000 2.622 83 D HA 0.246 4.887 4.640 0.002 0.000 0.255 83 D C -1.144 175.158 176.300 0.003 0.000 1.246 83 D CA 0.059 54.069 54.000 0.018 0.000 0.795 83 D CB 1.115 41.914 40.800 -0.002 0.000 1.369 83 D HN 0.607 nan 8.370 nan 0.000 0.425 84 Q N 0.455 120.249 119.800 -0.009 0.000 2.435 84 Q HA -0.203 4.138 4.340 0.002 0.000 0.312 84 Q C -0.128 175.866 176.000 -0.009 0.000 1.333 84 Q CA 0.436 56.228 55.803 -0.018 0.000 0.883 84 Q CB -1.513 27.202 28.738 -0.038 0.000 1.170 84 Q HN 0.429 nan 8.270 nan 0.000 0.443 85 I N 1.560 122.132 120.570 0.003 0.000 2.668 85 I HA -0.154 4.017 4.170 0.002 0.000 0.285 85 I C 1.560 177.674 176.117 -0.006 0.000 1.168 85 I CA 1.050 62.352 61.300 0.004 0.000 1.424 85 I CB 0.399 38.410 38.000 0.018 0.000 1.377 85 I HN 0.329 nan 8.210 nan 0.000 0.560 86 Q N 6.220 126.012 119.800 -0.014 0.000 2.157 86 Q HA 0.305 4.646 4.340 0.002 0.000 0.229 86 Q C -0.643 175.346 176.000 -0.018 0.000 0.827 86 Q CA -0.400 55.393 55.803 -0.016 0.000 1.055 86 Q CB 0.436 29.163 28.738 -0.020 0.000 1.157 86 Q HN 0.525 nan 8.270 nan 0.000 0.482 87 V N -2.709 117.194 119.914 -0.018 0.000 2.919 87 V HA 0.812 4.933 4.120 0.002 0.000 0.316 87 V C -0.352 175.738 176.094 -0.006 0.000 1.077 87 V CA -0.723 61.566 62.300 -0.018 0.000 0.977 87 V CB 1.940 33.743 31.823 -0.033 0.000 1.039 87 V HN 0.190 nan 8.190 nan 0.000 0.441 88 S N 1.354 117.052 115.700 -0.003 0.000 2.607 88 S HA 0.493 4.964 4.470 0.002 0.000 0.303 88 S C -0.382 174.223 174.600 0.008 0.000 1.086 88 S CA -0.779 57.424 58.200 0.004 0.000 0.995 88 S CB 1.239 64.441 63.200 0.003 0.000 1.084 88 S HN 0.865 nan 8.310 nan 0.000 0.507 89 N N 1.384 120.092 118.700 0.013 0.000 2.365 89 N HA 0.171 4.912 4.740 0.002 0.000 0.265 89 N C 1.173 176.690 175.510 0.011 0.000 1.288 89 N CA 1.463 54.522 53.050 0.016 0.000 0.869 89 N CB 0.575 39.072 38.487 0.017 0.000 1.071 89 N HN 1.052 nan 8.380 nan 0.000 0.480 90 G N 1.580 110.387 108.800 0.013 0.000 2.199 90 G HA2 -0.309 3.652 3.960 0.002 0.000 0.254 90 G HA3 -0.309 3.652 3.960 0.002 0.000 0.254 90 G C 0.233 175.137 174.900 0.006 0.000 0.982 90 G CA 0.237 45.342 45.100 0.009 0.000 0.632 90 G HN 0.672 nan 8.290 nan 0.000 0.529 91 Q N 0.694 120.497 119.800 0.005 0.000 2.330 91 Q HA 0.308 4.649 4.340 0.002 0.000 0.279 91 Q C -0.094 175.908 176.000 0.002 0.000 1.024 91 Q CA 0.193 55.996 55.803 0.001 0.000 0.900 91 Q CB 0.313 29.049 28.738 -0.004 0.000 1.221 91 Q HN 0.331 nan 8.270 nan 0.000 0.396 92 Q N 3.039 122.839 119.800 0.001 0.000 2.296 92 Q HA 0.303 4.644 4.340 0.002 0.000 0.257 92 Q C -0.524 175.477 176.000 0.002 0.000 0.942 92 Q CA -0.225 55.580 55.803 0.004 0.000 0.939 92 Q CB 1.250 29.990 28.738 0.003 0.000 1.198 92 Q HN 0.537 nan 8.270 nan 0.000 0.429 93 V N -0.535 119.382 119.914 0.004 0.000 3.019 93 V HA 0.842 4.963 4.120 0.002 0.000 0.317 93 V C -0.030 176.071 176.094 0.012 0.000 1.094 93 V CA -0.767 61.529 62.300 -0.006 0.000 1.000 93 V CB 2.243 34.046 31.823 -0.034 0.000 1.060 93 V HN 0.596 nan 8.190 nan 0.000 0.443 94 S N 0.708 116.412 115.700 0.006 0.000 2.689 94 S HA 0.842 5.313 4.470 0.002 0.000 0.306 94 S C 0.266 174.870 174.600 0.006 0.000 1.104 94 S CA -0.151 58.065 58.200 0.026 0.000 0.973 94 S CB 1.611 64.826 63.200 0.024 0.000 1.121 94 S HN 1.623 nan 8.310 nan 0.000 0.523 95 A N 0.863 123.700 122.820 0.028 0.000 2.584 95 A HA 0.317 4.638 4.320 0.002 0.000 0.239 95 A C 0.684 178.252 177.584 -0.026 0.000 1.043 95 A CA 0.699 52.739 52.037 0.006 0.000 0.756 95 A CB -0.745 18.270 19.000 0.024 0.000 0.963 95 A HN 0.999 nan 8.150 nan 0.000 0.511 96 D N -0.465 119.902 120.400 -0.055 0.000 2.876 96 D HA -0.130 4.511 4.640 0.002 0.000 0.196 96 D C 0.142 176.409 176.300 -0.054 0.000 1.014 96 D CA 1.874 55.834 54.000 -0.066 0.000 1.012 96 D CB -1.716 39.054 40.800 -0.051 0.000 1.080 96 D HN 0.706 nan 8.370 nan 0.000 0.438 97 T N 1.349 115.870 114.554 -0.055 0.000 2.834 97 T HA 0.106 4.457 4.350 0.002 0.000 0.298 97 T C 0.381 175.037 174.700 -0.073 0.000 0.966 97 T CA -0.179 61.889 62.100 -0.053 0.000 1.141 97 T CB 1.354 70.193 68.868 -0.049 0.000 0.905 97 T HN 0.165 nan 8.240 nan 0.000 0.535 98 K N 3.405 123.771 120.400 -0.056 0.000 2.412 98 K HA 0.137 4.458 4.320 0.002 0.000 0.281 98 K C 0.596 177.152 176.600 -0.073 0.000 1.027 98 K CA -0.181 56.073 56.287 -0.056 0.000 0.989 98 K CB 0.246 32.727 32.500 -0.032 0.000 0.935 98 K HN 0.570 nan 8.250 nan 0.000 0.475 99 L N 2.782 123.946 121.223 -0.097 0.000 2.357 99 L HA 0.293 4.634 4.340 0.002 0.000 0.211 99 L C 1.183 178.022 176.870 -0.052 0.000 1.075 99 L CA 0.392 55.163 54.840 -0.114 0.000 0.830 99 L CB 0.255 42.167 42.059 -0.244 0.000 0.996 99 L HN 1.008 nan 8.230 nan 0.000 0.467 100 G N -0.238 108.550 108.800 -0.019 0.000 2.404 100 G HA2 0.301 4.262 3.960 0.002 0.000 0.253 100 G HA3 0.301 4.262 3.960 0.002 0.000 0.253 100 G C -1.590 173.328 174.900 0.030 0.000 1.253 100 G CA -0.009 45.092 45.100 0.002 0.000 0.917 100 G HN -0.091 nan 8.290 nan 0.000 0.480 101 V N -1.571 118.351 119.914 0.012 0.000 3.019 101 V HA 0.863 4.984 4.120 0.002 0.000 0.317 101 V C -0.011 176.114 176.094 0.053 0.000 1.094 101 V CA -1.165 61.125 62.300 -0.017 0.000 1.000 101 V CB 1.203 32.916 31.823 -0.182 0.000 1.060 101 V HN 1.536 nan 8.190 nan 0.000 0.443 102 Y N 1.146 121.495 120.300 0.082 0.000 2.346 102 Y HA 0.786 5.337 4.550 0.002 0.000 0.330 102 Y C 0.488 176.384 175.900 -0.007 0.000 1.178 102 Y CA -0.467 57.660 58.100 0.046 0.000 1.331 102 Y CB 0.043 38.515 38.460 0.019 0.000 1.253 102 Y HN 1.005 nan 8.280 nan 0.000 0.529 103 A N 2.279 125.198 122.820 0.164 0.000 2.477 103 A HA 0.419 4.740 4.320 0.002 0.000 0.246 103 A C 1.294 178.979 177.584 0.167 0.000 1.078 103 A CA 0.039 52.138 52.037 0.104 0.000 0.770 103 A CB -0.321 18.740 19.000 0.102 0.000 1.011 103 A HN 1.222 nan 8.150 nan 0.000 0.494 104 G N 1.651 110.508 108.800 0.095 0.000 3.042 104 G HA2 0.120 4.081 3.960 0.002 0.000 0.212 104 G HA3 0.120 4.081 3.960 0.002 0.000 0.212 104 G C 0.340 175.442 174.900 0.336 0.000 1.166 104 G CA 0.199 45.390 45.100 0.153 0.000 0.767 104 G HN 0.906 nan 8.290 nan 0.000 0.546 105 N N -0.541 118.294 118.700 0.226 0.000 2.229 105 N HA 0.242 4.983 4.740 0.002 0.000 0.298 105 N C 0.526 175.790 175.510 -0.411 0.000 1.114 105 N CA -0.849 52.194 53.050 -0.012 0.000 0.776 105 N CB 2.264 40.709 38.487 -0.071 0.000 1.501 105 N HN -0.109 nan 8.380 nan 0.000 0.474 106 I N 1.087 121.026 120.570 -1.051 0.000 2.315 106 I HA -0.247 3.924 4.170 0.002 0.000 0.248 106 I C 2.081 177.892 176.117 -0.509 0.000 1.117 106 I CA 1.150 61.694 61.300 -1.260 0.000 1.404 106 I CB -0.101 37.029 38.000 -1.452 0.000 1.071 106 I HN 0.643 nan 8.210 nan 0.000 0.419 107 N N -0.392 118.103 118.700 -0.341 0.000 2.270 107 N HA -0.158 4.583 4.740 0.002 0.000 0.181 107 N C 1.444 176.885 175.510 -0.114 0.000 1.016 107 N CA 1.875 54.815 53.050 -0.183 0.000 0.870 107 N CB -0.671 37.734 38.487 -0.137 0.000 0.979 107 N HN 0.247 nan 8.380 nan 0.000 0.431 108 T N 0.904 115.392 114.554 -0.110 0.000 2.851 108 T HA 0.194 4.545 4.350 0.002 0.000 0.262 108 T C 2.189 176.861 174.700 -0.047 0.000 1.043 108 T CA 1.127 63.195 62.100 -0.053 0.000 1.140 108 T CB -0.385 68.463 68.868 -0.033 0.000 0.872 108 T HN 0.457 nan 8.240 nan 0.000 0.446 109 A N 1.485 124.268 122.820 -0.062 0.000 1.917 109 A HA 0.012 4.333 4.320 0.002 0.000 0.219 109 A C 1.662 179.226 177.584 -0.035 0.000 1.182 109 A CA 1.235 53.258 52.037 -0.024 0.000 0.633 109 A CB -0.679 18.346 19.000 0.041 0.000 0.819 109 A HN 0.520 nan 8.150 nan 0.000 0.448 110 L N 0.356 121.564 121.223 -0.024 0.000 3.094 110 L HA 0.100 4.441 4.340 0.002 0.000 0.254 110 L C 1.665 178.600 176.870 0.108 0.000 1.298 110 L CA -0.173 54.721 54.840 0.090 0.000 1.050 110 L CB 0.255 42.364 42.059 0.083 0.000 1.420 110 L HN 0.654 nan 8.230 nan 0.000 0.548 111 c N -1.863 116.788 118.600 0.084 0.000 2.422 111 c HA -0.057 4.514 4.570 0.002 0.000 0.286 111 c C 1.493 175.671 174.090 0.147 0.000 1.412 111 c CA 0.435 56.818 56.329 0.090 0.000 1.786 111 c CB -0.522 42.029 42.510 0.069 0.000 1.835 111 c HN 0.644 nan 8.230 nan 0.000 0.533 112 E N 0.434 120.793 120.200 0.266 0.000 2.603 112 E HA 0.428 4.779 4.350 0.002 0.000 0.211 112 E C 1.014 177.722 176.600 0.180 0.000 0.995 112 E CA 0.436 56.964 56.400 0.213 0.000 0.990 112 E CB 0.669 30.493 29.700 0.207 0.000 1.036 112 E HN 0.846 nan 8.360 nan 0.000 0.475 113 G N 0.196 109.125 108.800 0.216 0.000 2.566 113 G HA2 0.193 4.154 3.960 0.002 0.000 0.599 113 G HA3 0.193 4.154 3.960 0.002 0.000 0.599 113 G C 0.186 175.233 174.900 0.245 0.000 1.292 113 G CA -0.566 44.633 45.100 0.166 0.000 0.922 113 G HN 0.647 nan 8.290 nan 0.000 0.514 114 G N -1.870 107.035 108.800 0.174 0.000 2.526 114 G HA2 0.516 4.476 3.960 0.002 0.000 0.250 114 G HA3 0.516 4.476 3.960 0.002 0.000 0.250 114 G C 0.105 175.121 174.900 0.193 0.000 1.289 114 G CA 0.857 46.081 45.100 0.207 0.000 0.947 114 G HN 2.966 nan 8.290 nan 0.000 0.517 115 S N -1.807 114.024 115.700 0.218 0.000 2.595 115 S HA 0.919 5.390 4.470 0.002 0.000 0.281 115 S C -0.514 174.220 174.600 0.223 0.000 1.117 115 S CA 0.490 58.799 58.200 0.182 0.000 0.873 115 S CB 2.042 65.320 63.200 0.130 0.000 1.108 115 S HN 2.447 nan 8.310 nan 0.000 0.477 116 S N -0.039 115.799 115.700 0.230 0.000 2.535 116 S HA 0.516 4.987 4.470 0.002 0.000 0.272 116 S C 0.585 175.379 174.600 0.324 0.000 1.149 116 S CA 0.013 58.385 58.200 0.287 0.000 0.888 116 S CB 1.280 64.599 63.200 0.199 0.000 1.110 116 S HN 1.297 nan 8.310 nan 0.000 0.463 117 T N 0.866 115.539 114.554 0.198 0.000 3.043 117 T HA 0.526 4.877 4.350 0.002 0.000 0.263 117 T C 1.043 175.652 174.700 -0.152 0.000 1.094 117 T CA 0.742 62.892 62.100 0.085 0.000 1.127 117 T CB -0.256 68.621 68.868 0.015 0.000 0.905 117 T HN 1.470 nan 8.240 nan 0.000 0.490 118 G N 0.767 109.296 108.800 -0.452 0.000 2.313 118 G HA2 0.454 4.415 3.960 0.002 0.000 0.296 118 G HA3 0.454 4.415 3.960 0.002 0.000 0.296 118 G C -3.447 170.846 174.900 -1.012 0.000 1.356 118 G CA -1.244 43.056 45.100 -1.333 0.000 0.833 118 G HN -0.077 nan 8.290 nan 0.000 0.552 119 P HA 0.232 nan 4.420 nan 0.000 0.263 119 P C -0.469 176.605 177.300 -0.377 0.000 1.195 119 P CA 0.659 63.538 63.100 -0.369 0.000 0.762 119 P CB 0.131 31.788 31.700 -0.072 0.000 0.799 120 H N 1.471 120.252 119.070 -0.481 0.000 2.987 120 H HA 0.363 4.919 4.556 0.001 0.000 0.316 120 H C -1.917 173.190 175.328 -0.367 0.000 1.380 120 H CA -1.108 54.374 56.048 -0.944 0.000 1.160 120 H CB 0.368 29.519 29.762 -1.017 0.000 1.865 120 H HN 0.196 nan 8.280 nan 0.000 0.521 121 L N 1.874 122.957 121.223 -0.234 0.000 2.289 121 L HA 0.325 4.666 4.340 0.002 0.000 0.285 121 L C -0.431 176.723 176.870 0.474 0.000 1.049 121 L CA -0.217 54.756 54.840 0.221 0.000 0.804 121 L CB 0.563 42.835 42.059 0.356 0.000 1.195 121 L HN 0.764 nan 8.230 nan 0.000 0.428 122 H N 4.881 124.197 119.070 0.410 0.000 2.641 122 H HA 0.390 4.947 4.556 0.001 0.000 0.295 122 H C -1.647 173.836 175.328 0.258 0.000 1.070 122 H CA -0.396 55.902 56.048 0.416 0.000 1.257 122 H CB 0.532 30.537 29.762 0.405 0.000 1.393 122 H HN 0.583 nan 8.280 nan 0.000 0.464 123 F N 4.341 124.063 119.950 -0.380 0.000 2.458 123 F HA 0.575 5.103 4.527 0.003 0.000 0.336 123 F C -1.034 174.412 175.800 -0.589 0.000 1.114 123 F CA -0.438 57.252 58.000 -0.517 0.000 0.987 123 F CB 1.440 40.037 39.000 -0.673 0.000 1.130 123 F HN 0.491 nan 8.300 nan 0.000 0.458 124 S N 5.980 121.058 115.700 -1.037 0.000 2.548 124 S HA 0.615 5.086 4.470 0.002 0.000 0.286 124 S C -1.584 172.554 174.600 -0.770 0.000 1.098 124 S CA -0.656 57.122 58.200 -0.702 0.000 0.930 124 S CB 1.940 65.045 63.200 -0.159 0.000 1.070 124 S HN 0.710 nan 8.310 nan 0.000 0.480 125 L N 2.910 123.882 121.223 -0.419 0.000 2.289 125 L HA 0.722 5.063 4.340 0.002 0.000 0.285 125 L C -1.638 175.138 176.870 -0.158 0.000 1.049 125 L CA -0.215 54.507 54.840 -0.196 0.000 0.804 125 L CB 0.545 42.633 42.059 0.047 0.000 1.195 125 L HN 0.574 nan 8.230 nan 0.000 0.428 126 L N 5.407 126.570 121.223 -0.100 0.000 2.354 126 L HA 0.542 4.883 4.340 0.002 0.000 0.264 126 L C -1.470 175.420 176.870 0.033 0.000 1.008 126 L CA -0.424 54.326 54.840 -0.149 0.000 0.819 126 L CB 1.917 43.744 42.059 -0.387 0.000 1.339 126 L HN 0.538 nan 8.230 nan 0.000 0.420 127 Y N 2.113 122.244 120.300 -0.282 0.000 2.386 127 Y HA 0.379 4.930 4.550 0.001 0.000 0.334 127 Y C 0.070 175.754 175.900 -0.360 0.000 1.002 127 Y CA -1.058 56.708 58.100 -0.556 0.000 1.068 127 Y CB 1.270 39.102 38.460 -1.046 0.000 1.203 127 Y HN 0.672 nan 8.280 nan 0.000 0.443 128 N N 4.174 122.324 118.700 -0.916 0.000 2.716 128 N HA -0.207 4.534 4.740 0.002 0.000 0.250 128 N C 0.940 176.267 175.510 -0.304 0.000 1.033 128 N CA 1.865 54.538 53.050 -0.628 0.000 0.727 128 N CB -1.167 36.888 38.487 -0.721 0.000 0.950 128 N HN 1.437 nan 8.380 nan 0.000 0.541 129 G N -2.696 105.967 108.800 -0.230 0.000 2.199 129 G HA2 -0.127 3.834 3.960 0.002 0.000 0.254 129 G HA3 -0.127 3.834 3.960 0.002 0.000 0.254 129 G C 0.156 175.017 174.900 -0.064 0.000 0.982 129 G CA 0.714 45.739 45.100 -0.125 0.000 0.632 129 G HN 1.218 nan 8.290 nan 0.000 0.529 130 A N -0.002 122.773 122.820 -0.075 0.000 2.304 130 A HA 0.775 5.096 4.320 0.002 0.000 0.323 130 A C -0.168 177.436 177.584 0.034 0.000 1.195 130 A CA -0.665 51.395 52.037 0.038 0.000 0.826 130 A CB 0.547 19.565 19.000 0.029 0.000 1.184 130 A HN 0.579 nan 8.150 nan 0.000 0.496 131 F N 2.149 122.082 119.950 -0.028 0.000 2.541 131 F HA 0.344 4.872 4.527 0.003 0.000 0.378 131 F C 0.892 176.675 175.800 -0.029 0.000 1.068 131 F CA 0.552 58.533 58.000 -0.031 0.000 1.199 131 F CB 0.708 39.682 39.000 -0.043 0.000 1.091 131 F HN 0.468 nan 8.300 nan 0.000 0.555 132 V N 0.067 120.045 119.914 0.106 0.000 3.046 132 V HA 0.597 4.718 4.120 0.002 0.000 0.316 132 V C 0.116 176.234 176.094 0.040 0.000 1.104 132 V CA -1.263 61.080 62.300 0.072 0.000 1.006 132 V CB 1.464 33.351 31.823 0.107 0.000 1.058 132 V HN 0.627 nan 8.190 nan 0.000 0.440 133 S N 0.520 116.210 115.700 -0.017 0.000 2.552 133 S HA 0.209 4.680 4.470 0.002 0.000 0.289 133 S C 0.822 175.443 174.600 0.035 0.000 1.304 133 S CA -0.234 57.937 58.200 -0.049 0.000 1.063 133 S CB -0.172 62.979 63.200 -0.083 0.000 0.848 133 S HN 0.703 nan 8.310 nan 0.000 0.499 134 L N 2.818 124.075 121.223 0.056 0.000 2.478 134 L HA 0.079 4.420 4.340 0.002 0.000 0.223 134 L C 1.333 178.237 176.870 0.056 0.000 1.140 134 L CA 0.159 55.067 54.840 0.113 0.000 0.842 134 L CB -0.289 41.879 42.059 0.181 0.000 0.953 134 L HN 0.655 nan 8.230 nan 0.000 0.452 135 Q N 0.975 120.787 119.800 0.021 0.000 2.247 135 Q HA 0.147 4.488 4.340 0.002 0.000 0.288 135 Q C 1.117 177.100 176.000 -0.028 0.000 1.079 135 Q CA 1.097 56.893 55.803 -0.011 0.000 0.932 135 Q CB 0.298 29.036 28.738 0.000 0.000 1.133 135 Q HN 0.348 nan 8.270 nan 0.000 0.377 136 G N 2.383 111.153 108.800 -0.050 0.000 2.179 136 G HA2 -0.263 3.698 3.960 0.002 0.000 0.260 136 G HA3 -0.263 3.698 3.960 0.002 0.000 0.260 136 G C 0.182 175.029 174.900 -0.089 0.000 0.977 136 G CA 0.107 45.175 45.100 -0.054 0.000 0.641 136 G HN 1.135 nan 8.290 nan 0.000 0.533 137 A N 0.081 122.846 122.820 -0.093 0.000 2.363 137 A HA 0.742 5.063 4.320 0.002 0.000 0.270 137 A C 0.597 178.048 177.584 -0.223 0.000 1.121 137 A CA 0.780 52.689 52.037 -0.214 0.000 0.800 137 A CB 0.704 19.598 19.000 -0.178 0.000 1.052 137 A HN 0.935 nan 8.150 nan 0.000 0.493 138 S N 0.695 116.150 115.700 -0.408 0.000 2.489 138 S HA 0.681 5.152 4.470 0.002 0.000 0.291 138 S C -1.096 173.136 174.600 -0.612 0.000 1.151 138 S CA -0.067 57.953 58.200 -0.300 0.000 1.082 138 S CB 0.333 63.407 63.200 -0.209 0.000 1.019 138 S HN 0.447 nan 8.310 nan 0.000 0.492 139 F N 1.940 121.958 119.950 0.113 0.000 2.496 139 F HA 0.565 5.093 4.527 0.001 0.000 0.341 139 F C 1.068 176.919 175.800 0.084 0.000 1.134 139 F CA -0.201 57.864 58.000 0.109 0.000 0.968 139 F CB 1.089 40.205 39.000 0.193 0.000 1.205 139 F HN 0.888 nan 8.300 nan 0.000 0.436 140 G N 4.403 113.247 108.800 0.073 0.000 2.611 140 G HA2 -0.291 3.670 3.960 0.002 0.000 0.301 140 G HA3 -0.291 3.670 3.960 0.002 0.000 0.301 140 G C -1.803 173.019 174.900 -0.129 0.000 1.233 140 G CA 0.054 45.123 45.100 -0.051 0.000 0.993 140 G HN 0.480 nan 8.290 nan 0.000 0.553 141 P HA 0.202 nan 4.420 nan 0.000 0.249 141 P C -0.329 176.800 177.300 -0.286 0.000 1.229 141 P CA 0.537 63.437 63.100 -0.333 0.000 0.788 141 P CB 0.033 31.472 31.700 -0.436 0.000 1.072 142 Y N 0.740 121.064 120.300 0.041 0.000 2.326 142 Y HA 0.425 4.976 4.550 0.002 0.000 0.337 142 Y C 1.232 177.226 175.900 0.158 0.000 1.023 142 Y CA -0.856 57.320 58.100 0.127 0.000 1.143 142 Y CB 0.938 39.533 38.460 0.226 0.000 1.183 142 Y HN -0.225 nan 8.280 nan 0.000 0.485 143 R N 3.943 124.619 120.500 0.294 0.000 2.338 143 R HA 0.559 4.900 4.340 0.002 0.000 0.317 143 R C -1.129 175.217 176.300 0.077 0.000 0.968 143 R CA -0.519 55.682 56.100 0.168 0.000 0.849 143 R CB 0.607 30.994 30.300 0.146 0.000 1.128 143 R HN 0.789 nan 8.270 nan 0.000 0.448 144 I N 3.516 124.048 120.570 -0.064 0.000 2.441 144 I HA 0.097 4.268 4.170 0.002 0.000 0.287 144 I C 0.004 175.913 176.117 -0.347 0.000 1.049 144 I CA -0.263 60.816 61.300 -0.369 0.000 1.381 144 I CB 1.217 39.001 38.000 -0.360 0.000 1.409 144 I HN 0.620 nan 8.210 nan 0.000 0.523 145 N N 4.869 123.196 118.700 -0.621 0.000 2.424 145 N HA 0.331 5.072 4.740 0.002 0.000 0.271 145 N C -0.885 174.400 175.510 -0.375 0.000 0.985 145 N CA -0.401 52.290 53.050 -0.598 0.000 0.921 145 N CB 1.450 39.251 38.487 -1.144 0.000 1.149 145 N HN 0.267 nan 8.380 nan 0.000 0.492 146 V N 2.321 122.178 119.914 -0.095 0.000 2.686 146 V HA 0.432 4.553 4.120 0.002 0.000 0.295 146 V C 1.354 177.533 176.094 0.143 0.000 1.055 146 V CA -0.008 62.364 62.300 0.119 0.000 1.050 146 V CB 1.079 33.002 31.823 0.165 0.000 0.984 146 V HN 0.794 nan 8.190 nan 0.000 0.482 147 G N 2.656 111.548 108.800 0.154 0.000 2.553 147 G HA2 0.298 4.259 3.960 0.002 0.000 0.278 147 G HA3 0.298 4.259 3.960 0.002 0.000 0.278 147 G C 0.873 175.857 174.900 0.141 0.000 1.349 147 G CA 0.427 45.588 45.100 0.103 0.000 1.037 147 G HN 0.848 nan 8.290 nan 0.000 0.508 148 T N -3.210 111.412 114.554 0.114 0.000 3.105 148 T HA 0.425 4.776 4.350 0.002 0.000 0.253 148 T C 0.605 175.418 174.700 0.190 0.000 1.047 148 T CA 0.535 62.745 62.100 0.184 0.000 0.944 148 T CB -0.314 68.630 68.868 0.126 0.000 1.016 148 T HN 1.031 nan 8.240 nan 0.000 0.544 149 S N 0.133 115.848 115.700 0.024 0.000 2.615 149 S HA 0.425 4.896 4.470 0.002 0.000 0.269 149 S C -1.327 173.019 174.600 -0.423 0.000 1.161 149 S CA -1.190 56.995 58.200 -0.025 0.000 0.817 149 S CB 0.629 63.853 63.200 0.040 0.000 1.131 149 S HN 0.130 nan 8.310 nan 0.000 0.467 150 N N 1.015 119.527 118.700 -0.314 0.000 2.411 150 N HA 0.101 4.842 4.740 0.002 0.000 0.261 150 N C -0.344 175.066 175.510 -0.166 0.000 1.248 150 N CA 0.943 53.758 53.050 -0.392 0.000 0.885 150 N CB -0.491 37.954 38.487 -0.070 0.000 1.062 150 N HN 0.810 nan 8.380 nan 0.000 0.471 151 Y N -2.143 118.017 120.300 -0.233 0.000 4.929 151 Y HA -0.294 4.256 4.550 0.001 0.000 0.253 151 Y C 0.464 176.233 175.900 -0.217 0.000 0.946 151 Y CA 0.452 58.426 58.100 -0.210 0.000 1.905 151 Y CB -1.757 36.593 38.460 -0.183 0.000 1.400 151 Y HN 0.517 nan 8.280 nan 0.000 0.531 152 D N 2.201 122.521 120.400 -0.133 0.000 2.520 152 D HA 0.063 4.704 4.640 0.002 0.000 0.243 152 D C 0.706 176.943 176.300 -0.105 0.000 1.160 152 D CA 1.067 55.020 54.000 -0.077 0.000 0.877 152 D CB 0.336 41.097 40.800 -0.064 0.000 1.150 152 D HN 0.504 nan 8.370 nan 0.000 0.494 153 N N 1.787 120.500 118.700 0.022 0.000 2.170 153 N HA 0.030 4.771 4.740 0.002 0.000 0.222 153 N C -0.395 175.243 175.510 0.214 0.000 1.218 153 N CA -0.558 52.566 53.050 0.124 0.000 0.889 153 N CB 0.189 38.749 38.487 0.122 0.000 1.083 153 N HN 0.246 nan 8.380 nan 0.000 0.520 154 D N 0.440 120.939 120.400 0.164 0.000 2.487 154 D HA -0.086 4.554 4.640 0.002 0.000 0.243 154 D C 0.406 176.828 176.300 0.204 0.000 1.154 154 D CA 0.032 54.124 54.000 0.154 0.000 0.876 154 D CB 1.131 42.000 40.800 0.115 0.000 1.161 154 D HN 0.262 nan 8.370 nan 0.000 0.478 155 c N 4.968 123.674 118.600 0.177 0.000 2.491 155 c HA 0.090 4.661 4.570 0.002 0.000 0.277 155 c C 2.213 176.406 174.090 0.171 0.000 1.455 155 c CA -0.018 56.426 56.329 0.191 0.000 1.758 155 c CB -1.070 41.515 42.510 0.125 0.000 1.745 155 c HN 0.603 nan 8.230 nan 0.000 0.558 156 R N -0.316 120.267 120.500 0.139 0.000 2.236 156 R HA 0.080 4.421 4.340 0.002 0.000 0.208 156 R C 2.207 178.654 176.300 0.244 0.000 1.036 156 R CA 0.795 56.963 56.100 0.113 0.000 1.001 156 R CB 0.040 30.381 30.300 0.069 0.000 0.896 156 R HN 0.574 nan 8.270 nan 0.000 0.464 157 R N -1.707 118.964 120.500 0.285 0.000 2.197 157 R HA 0.099 4.440 4.340 0.002 0.000 0.188 157 R C -0.143 176.279 176.300 0.204 0.000 1.015 157 R CA 0.078 56.325 56.100 0.245 0.000 1.132 157 R CB 0.202 30.601 30.300 0.165 0.000 1.134 157 R HN 0.008 nan 8.270 nan 0.000 0.560 158 Y N 2.209 122.565 120.300 0.093 0.000 2.335 158 Y HA 0.329 4.880 4.550 0.002 0.000 0.339 158 Y C -1.272 174.683 175.900 0.092 0.000 0.987 158 Y CA -1.310 56.758 58.100 -0.052 0.000 1.140 158 Y CB 0.623 39.057 38.460 -0.044 0.000 1.173 158 Y HN 0.066 nan 8.280 nan 0.000 0.486 159 Y N 2.928 122.831 120.300 -0.661 0.000 2.662 159 Y HA 0.567 5.118 4.550 0.002 0.000 0.334 159 Y C -2.311 173.289 175.900 -0.500 0.000 1.185 159 Y CA -2.515 55.306 58.100 -0.463 0.000 1.074 159 Y CB 0.572 38.980 38.460 -0.086 0.000 1.330 159 Y HN 0.383 nan 8.280 nan 0.000 0.458 160 F N 2.317 122.227 119.950 -0.067 0.000 2.405 160 F HA 0.420 4.948 4.527 0.002 0.000 0.355 160 F C -0.678 175.369 175.800 0.412 0.000 1.121 160 F CA -0.633 57.393 58.000 0.043 0.000 1.112 160 F CB 0.975 39.856 39.000 -0.197 0.000 1.126 160 F HN 0.547 nan 8.300 nan 0.000 0.481 161 Y N 4.332 124.895 120.300 0.439 0.000 2.334 161 Y HA 0.316 4.867 4.550 0.002 0.000 0.336 161 Y C -0.270 175.842 175.900 0.354 0.000 0.960 161 Y CA -1.275 57.077 58.100 0.421 0.000 1.164 161 Y CB 0.662 39.350 38.460 0.380 0.000 1.155 161 Y HN 0.487 nan 8.280 nan 0.000 0.478 162 N N 4.916 123.570 118.700 -0.078 0.000 2.482 162 N HA 0.008 4.749 4.740 0.002 0.000 0.242 162 N C 0.737 175.904 175.510 -0.572 0.000 1.100 162 N CA 0.010 52.926 53.050 -0.223 0.000 0.946 162 N CB 0.968 39.396 38.487 -0.099 0.000 1.227 162 N HN 0.914 nan 8.380 nan 0.000 0.508 163 Q N 2.081 121.640 119.800 -0.403 0.000 2.297 163 Q HA -0.083 4.258 4.340 0.002 0.000 0.204 163 Q C 1.190 177.110 176.000 -0.133 0.000 0.962 163 Q CA 1.718 57.370 55.803 -0.252 0.000 0.879 163 Q CB -0.201 28.624 28.738 0.145 0.000 0.947 163 Q HN 0.463 nan 8.270 nan 0.000 0.462 164 S N -1.436 114.184 115.700 -0.133 0.000 2.561 164 S HA 0.319 4.790 4.470 0.002 0.000 0.225 164 S C 1.464 176.011 174.600 -0.090 0.000 0.977 164 S CA 0.202 58.349 58.200 -0.089 0.000 0.926 164 S CB 0.303 63.450 63.200 -0.089 0.000 0.769 164 S HN 0.530 nan 8.310 nan 0.000 0.533 165 A N -0.135 122.609 122.820 -0.126 0.000 2.474 165 A HA 0.678 4.999 4.320 0.002 0.000 0.221 165 A C 1.514 179.041 177.584 -0.096 0.000 1.298 165 A CA 0.348 52.333 52.037 -0.087 0.000 1.008 165 A CB -0.356 18.608 19.000 -0.061 0.000 1.217 165 A HN 1.428 nan 8.150 nan 0.000 0.553 166 G N 0.812 109.495 108.800 -0.195 0.000 2.168 166 G HA2 -0.220 3.741 3.960 0.002 0.000 0.257 166 G HA3 -0.220 3.741 3.960 0.002 0.000 0.257 166 G C 0.420 175.245 174.900 -0.125 0.000 0.997 166 G CA 1.035 46.039 45.100 -0.160 0.000 0.708 166 G HN 1.563 nan 8.290 nan 0.000 0.520 167 T N -1.700 112.748 114.554 -0.177 0.000 2.875 167 T HA 0.662 5.013 4.350 0.002 0.000 0.284 167 T C 0.004 174.722 174.700 0.030 0.000 0.995 167 T CA 0.079 62.147 62.100 -0.055 0.000 1.060 167 T CB 2.310 71.175 68.868 -0.005 0.000 0.967 167 T HN 0.255 nan 8.240 nan 0.000 0.476 168 T N 2.988 117.547 114.554 0.008 0.000 2.794 168 T HA 0.369 4.720 4.350 0.002 0.000 0.280 168 T C -0.641 174.026 174.700 -0.054 0.000 0.987 168 T CA -0.629 61.543 62.100 0.120 0.000 0.993 168 T CB 0.373 69.239 68.868 -0.004 0.000 0.939 168 T HN 0.657 nan 8.240 nan 0.000 0.449 169 H N 1.677 120.861 119.070 0.191 0.000 2.587 169 H HA 0.342 4.899 4.556 0.001 0.000 0.325 169 H C -0.349 175.062 175.328 0.139 0.000 1.012 169 H CA -0.614 55.506 56.048 0.120 0.000 1.213 169 H CB 0.903 30.679 29.762 0.024 0.000 1.431 169 H HN 0.587 nan 8.280 nan 0.000 0.492 170 c N 1.851 120.551 118.600 0.166 0.000 2.362 170 c HA 0.538 5.109 4.570 0.002 0.000 0.363 170 c C 1.219 175.400 174.090 0.152 0.000 1.220 170 c CA -0.740 55.684 56.329 0.158 0.000 2.379 170 c CB 0.691 43.277 42.510 0.126 0.000 2.351 170 c HN 0.911 nan 8.230 nan 0.000 0.582 171 A N 0.468 123.395 122.820 0.179 0.000 2.561 171 A HA 0.411 4.732 4.320 0.002 0.000 0.234 171 A C 0.377 177.979 177.584 0.031 0.000 1.055 171 A CA 0.365 52.423 52.037 0.036 0.000 0.756 171 A CB -0.724 18.254 19.000 -0.037 0.000 0.986 171 A HN 1.174 nan 8.150 nan 0.000 0.505 172 F N -1.124 118.890 119.950 0.106 0.000 2.748 172 F HA -0.221 4.307 4.527 0.001 0.000 0.370 172 F C 1.241 177.058 175.800 0.027 0.000 0.620 172 F CA 1.265 59.281 58.000 0.027 0.000 1.233 172 F CB -0.943 38.010 39.000 -0.078 0.000 1.708 172 F HN 0.604 nan 8.300 nan 0.000 0.298 173 R N 1.278 121.872 120.500 0.158 0.000 2.441 173 R HA 0.337 4.678 4.340 0.002 0.000 0.284 173 R C -2.358 173.990 176.300 0.079 0.000 1.070 173 R CA -1.839 54.325 56.100 0.107 0.000 1.047 173 R CB -0.146 30.212 30.300 0.096 0.000 1.016 173 R HN -0.177 nan 8.270 nan 0.000 0.477 174 P HA -0.039 nan 4.420 nan 0.000 0.261 174 P C -0.555 176.809 177.300 0.105 0.000 1.183 174 P CA -0.008 63.132 63.100 0.065 0.000 0.761 174 P CB 0.336 32.082 31.700 0.075 0.000 0.785 175 L N 6.384 127.654 121.223 0.078 0.000 2.277 175 L HA 0.372 4.713 4.340 0.002 0.000 0.284 175 L C -0.901 176.126 176.870 0.260 0.000 1.028 175 L CA -0.996 53.866 54.840 0.036 0.000 0.835 175 L CB 0.002 41.925 42.059 -0.226 0.000 1.215 175 L HN 0.243 nan 8.230 nan 0.000 0.425 176 Y N 4.656 125.056 120.300 0.167 0.000 2.442 176 Y HA 0.218 4.769 4.550 0.002 0.000 0.330 176 Y C 0.232 176.295 175.900 0.272 0.000 1.129 176 Y CA 0.148 58.395 58.100 0.245 0.000 1.365 176 Y CB 0.523 39.091 38.460 0.180 0.000 1.233 176 Y HN 0.761 nan 8.280 nan 0.000 0.529 177 N N 8.097 126.518 118.700 -0.464 0.000 2.485 177 N HA 0.306 5.047 4.740 0.002 0.000 0.243 177 N C -2.354 172.803 175.510 -0.588 0.000 0.987 177 N CA -2.546 50.243 53.050 -0.434 0.000 0.940 177 N CB 1.298 39.449 38.487 -0.559 0.000 1.122 177 N HN 0.373 nan 8.380 nan 0.000 0.509 178 P HA 0.233 nan 4.420 nan 0.000 0.251 178 P C 0.460 177.720 177.300 -0.068 0.000 1.223 178 P CA 0.407 63.492 63.100 -0.024 0.000 0.796 178 P CB 0.297 32.064 31.700 0.112 0.000 1.068 179 G N 0.273 109.000 108.800 -0.123 0.000 2.451 179 G HA2 -0.163 3.798 3.960 0.002 0.000 0.208 179 G HA3 -0.163 3.798 3.960 0.002 0.000 0.208 179 G C -1.052 173.802 174.900 -0.077 0.000 1.248 179 G CA -0.705 44.337 45.100 -0.097 0.000 0.989 179 G HN 0.182 nan 8.290 nan 0.000 0.559 180 L N 0.963 122.152 121.223 -0.056 0.000 2.439 180 L HA 0.529 4.870 4.340 0.002 0.000 0.269 180 L C 1.313 178.144 176.870 -0.066 0.000 1.179 180 L CA -0.026 54.782 54.840 -0.054 0.000 0.828 180 L CB 1.058 43.094 42.059 -0.039 0.000 1.106 180 L HN 1.104 nan 8.230 nan 0.000 0.467 181 A N 5.321 128.092 122.820 -0.081 0.000 2.666 181 A HA 0.572 4.893 4.320 0.002 0.000 0.312 181 A C -0.035 177.506 177.584 -0.072 0.000 1.471 181 A CA -0.111 51.874 52.037 -0.088 0.000 1.134 181 A CB -0.386 18.548 19.000 -0.110 0.000 1.129 181 A HN 0.621 nan 8.150 nan 0.000 0.539 182 L N 0.000 121.190 121.223 -0.056 0.000 2.949 182 L HA 0.000 4.341 4.340 0.002 0.000 0.249 182 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 182 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502